2-{4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholin-3-yl}acetic acid

• ChemBase ID: 339809
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: c1(C(=O)N2C(CC(=O)O)COCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C15H18N4O4/c1-18-4-2-3-13(18)11-8-12(17-16-11)15(22)19-5-6-23-9-10(19)7-14(20)21/h2-4,8,10H,5-7,9H2,1H3,(H,16,17)(H,20,21)
• InChIKey: UNXXTAQRPUBHFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: {4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]morpholin-3-yl}acetic acid
• Synonyms: (4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-morpholinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.868839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3280414
• LogD (pH = 7.4): -2.9262023
• Log P: 0.308323
• Molar Refractivity: 82.3206 cm^3
• Polarizability: 31.966057 Å^3
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.47
• LOG S: -1.58
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 4